N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide

C25H35FN2O4 — CID 110134467

IUPACN-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCOCC5)c(F)c4)OCCC3(C2)[C@H]1NC(=O)CCO
InChIInChI=1S/C25H35FN2O4/c1-24(2)17-14-18-22(16-3-4-20(19(26)13-16)28-7-11-31-12-8-28)32-10-6-25(18,15-17)23(24)27-21(30)5-9-29/h3-4,13,17-18,22-23,29H,5-12,14-15H2,1-2H3,(H,27,30)/t17-,18-,22-,23+,25?/m1/s1
InChIKeyQDVCKNLFAYLTFT-WWQFBLOKSA-N
MW446.56 g/mol
LogP3.04
Rot. Bonds5

About N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide

N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide (PubChem CID 110134467) has the molecular formula C25H35FN2O4 and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
PubChem CID110134467
Molecular FormulaC25H35FN2O4
Molecular Weight446.56 g/mol
Exact Mass446.26
IUPAC NameN-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCOCC5)c(F)c4)OCCC3(C2)[C@H]1NC(=O)CCO
InChIInChI=1S/C25H35FN2O4/c1-24(2)17-14-18-22(16-3-4-20(19(26)13-16)28-7-11-31-12-8-28)32-10-6-25(18,15-17)23(24)27-21(30)5-9-29/h3-4,13,17-18,22-23,29H,5-12,14-15H2,1-2H3,(H,27,30)/t17-,18-,22-,23+,25?/m1/s1
InChIKeyQDVCKNLFAYLTFT-WWQFBLOKSA-N
XLogP3.04
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The IUPAC name of N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide (CID 110134467) is N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide.
What is the SMILES notation for N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The canonical SMILES for N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide is CC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCOCC5)c(F)c4)OCCC3(C2)[C@H]1NC(=O)CCO.
What is the InChIKey of N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The InChIKey is QDVCKNLFAYLTFT-WWQFBLOKSA-N. The full InChI is InChI=1S/C25H35FN2O4/c1-24(2)17-14-18-22(16-3-4-20(19(26)13-16)28-7-11-31-12-8-28)32-10-6-25(18,15-17)23(24)27-21(30)5-9-29/h3-4,13,17-18,22-23,29H,5-12,14-15H2,1-2H3,(H,27,30)/t17-,18-,22-,23+,25?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide has a molecular weight of 446.56 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide is sourced from PubChem (CID 110134467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).